--- trunk/OOPSE/libmdtools/Integrator.cpp	2003/07/21 21:27:40	643
+++ trunk/OOPSE/libmdtools/Integrator.cpp	2003/08/22 20:04:39	711
@@ -11,7 +11,7 @@
 #include "simError.h"
 
 
-Integrator::Integrator( SimInfo *theInfo, ForceFields* the_ff ){
+template<typename T> Integrator<T>::Integrator( SimInfo *theInfo, ForceFields* the_ff ) {
   
   info = theInfo;
   myFF = the_ff;
@@ -41,7 +41,7 @@ Integrator::Integrator( SimInfo *theInfo, ForceFields*
   checkConstraints();
 }
 
-Integrator::~Integrator() {
+template<typename T> Integrator<T>::~Integrator() {
   
   if( nConstrained ){
     delete[] constrainedA;
@@ -54,7 +54,7 @@ Integrator::~Integrator() {
   
 }
 
-void Integrator::checkConstraints( void ){
+template<typename T> void Integrator<T>::checkConstraints( void ){
 
 
   isConstrained = 0;
@@ -155,7 +155,7 @@ void Integrator::checkConstraints( void ){
 }
 
 
-void Integrator::integrate( void ){
+template<typename T> void Integrator<T>::integrate( void ){
 
   int i, j;                         // loop counters
 
@@ -183,18 +183,19 @@ void Integrator::integrate( void ){
 
   // initialize the forces before the first step
 
-  myFF->doForces(1,1);
-  
+  calcForce(1, 1);
+  // myFF->doForces(1,1);
+	
   if( info->setTemp ){
     
-    tStats->velocitize();
+    thermalize();
   }
   
   calcPot     = 0;
   calcStress  = 0;
-  currSample  = sampleTime;
-  currThermal = thermalTime;
-  currStatus  = statusTime;
+  currSample  = sampleTime + info->getTime();
+  currThermal = thermalTime+ info->getTime();
+  currStatus  = statusTime + info->getTime();
 
   dumpOut->writeDump( info->getTime() );
   statOut->writeStat( info->getTime() );
@@ -220,7 +221,7 @@ void Integrator::integrate( void ){
 
     if( info->setTemp ){
       if( info->getTime() >= currThermal ){
-	tStats->velocitize();
+	thermalize();
 	currThermal += thermalTime;
       }
     }
@@ -251,7 +252,7 @@ void Integrator::integrate( void ){
   delete statOut;
 }
 
-void Integrator::integrateStep( int calcPot, int calcStress ){
+template<typename T> void Integrator<T>::integrateStep( int calcPot, int calcStress ){
 
 
       
@@ -270,7 +271,7 @@ void Integrator::integrateStep( int calcPot, int calcS
 
   // calc forces
 
-  myFF->doForces(calcPot,calcStress);
+  calcForce(calcPot,calcStress);
 
 #ifdef IS_MPI
   strcpy( checkPointMsg, "Succesful doForces\n" );
@@ -292,7 +293,7 @@ void Integrator::integrateStep( int calcPot, int calcS
 }
 
 
-void Integrator::moveA( void ){
+template<typename T> void Integrator<T>::moveA( void ){
   
   int i, j;
   DirectionalAtom* dAtom;
@@ -371,7 +372,7 @@ void Integrator::moveA( void ){
 }
 
 
-void Integrator::moveB( void ){
+template<typename T> void Integrator<T>::moveB( void ){
   int i, j;
   DirectionalAtom* dAtom;
   double Tb[3], ji[3];
@@ -413,7 +414,7 @@ void Integrator::moveB( void ){
   }
 }
 
-void Integrator::preMove( void ){
+template<typename T> void Integrator<T>::preMove( void ){
   int i, j;
   double pos[3];
 
@@ -431,7 +432,7 @@ void Integrator::preMove( void ){
   }  
 }
 
-void Integrator::constrainA(){
+template<typename T> void Integrator<T>::constrainA(){
 
   int i,j,k;
   int done;
@@ -582,7 +583,7 @@ void Integrator::constrainA(){
 
 }
 
-void Integrator::constrainB( void ){
+template<typename T> void Integrator<T>::constrainB( void ){
   
   int i,j,k;
   int done;
@@ -691,7 +692,7 @@ void Integrator::constrainB( void ){
 
 }
 
-void Integrator::rotate( int axes1, int axes2, double angle, double ji[3], 
+template<typename T> void Integrator<T>::rotate( int axes1, int axes2, double angle, double ji[3], 
 			 double A[3][3] ){
 
   int i,j,k;
@@ -772,3 +773,12 @@ void Integrator::rotate( int axes1, int axes2, double 
     }
   }
 }
+
+template<typename T> void Integrator<T>::calcForce( int calcPot, int calcStress ){
+   myFF->doForces(calcPot,calcStress);
+  
+}
+
+template<typename T> void Integrator<T>::thermalize(){
+  tStats->velocitize();  
+}